Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/STO-3G
18 | |||||||||||||||||||||||||
16 | |||||||||||||||||||||||||
14 | |||||||||||||||||||||||||
12 | |||||||||||||||||||||||||
10 | |||||||||||||||||||||||||
8 | |||||||||||||||||||||||||
6 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.691 | 0.050 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF+ | phosphorus monofluoride cation | 1.590 |
Highest value | PF6 | Hexafluorophosphate neutral | 1.849 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PF- | phosphorus monofluoride anion | 1.749 | 1 | 2 |
PF+ | phosphorus monofluoride cation | 1.590 | 1 | 2 |
PF2 | Phosphorus difluoride | 1.664 | 1 | 2 |
1.664 | 1 | 3 | ||
PF3 | Phosphorus trifluoride | 1.671 | 1 | 2 |
1.671 | 1 | 3 | ||
1.671 | 1 | 4 | ||
F3PO | Phosphoryl fluoride | 1.670 | 1 | 3 |
1.670 | 1 | 4 | ||
1.670 | 1 | 5 | ||
PF3CH2 | phosphorane, trifluoromethylene- | 1.689 | 1 | 3 |
1.663 | 1 | 4 | ||
1.663 | 1 | 5 | ||
PF5 | Phosphorus pentafluoride | 1.675 | 1 | 2 |
1.675 | 1 | 3 | ||
1.675 | 1 | 4 | ||
1.680 | 1 | 5 | ||
1.680 | 1 | 6 | ||
PF6- | Hexafluorophosphate ion | 1.712 | 1 | 2 |
1.712 | 1 | 3 | ||
1.712 | 1 | 4 | ||
1.712 | 1 | 5 | ||
1.712 | 1 | 6 | ||
1.712 | 1 | 7 | ||
PF6 | Hexafluorophosphate neutral | 1.665 | 1 | 2 |
1.665 | 1 | 3 | ||
1.674 | 1 | 4 | ||
1.674 | 1 | 5 | ||
1.849 | 1 | 6 | ||
1.849 | 1 | 7 |